We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the entanglement and correlation among molecular orbitals to analyze changes in electronic structure that accompany chemical processes. As a proof-of-principle example, the evolution of nickel-ethene bond-formation is dissected which allows us to monitor the interplay of back-bonding and π-donation along the reaction coordinate. Furthermore, the reaction pathway of nickel-ethene complexation is analyzed using quantum chemistry methods revealing the presence of a transition state. Our study supports the crucial role of metal-to-ligand back-donation in the bond-forming process of nickel-ethene.
@article{arxiv.1409.4867,
title = {A quantum informational approach for dissecting chemical reactions},
author = {Corinne Duperrouzel and Paweł Tecmer and Katharina Boguslawski and Gergerly Barcza and Örs Legeza and Paul W. Ayers},
journal= {arXiv preprint arXiv:1409.4867},
year = {2015}
}